GENERAL INFO

Title: 000018476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 2 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1643.21932892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6617 -0.2468 0.0283 0.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5258 -116.6788 -128.6033 10.6689 0.2967 0.2961

JOB |

Energies

Energy Value Units
SCF Done: -1643.21928930 Eh
Zero-point correction 0.208080 Eh
Thermal correction to Energy 0.224103 Eh
Thermal correction to Enthalpy 0.225047 Eh
Thermal correction to Gibbs Free Energy 0.161426 Eh
Sum of electronic and zero-point Energies -1643.011210 Eh
Sum of electronic and thermal Energies -1642.995187 Eh
Sum of electronic and thermal Enthalpies -1642.994242 Eh
Sum of electronic and thermal Free Energies -1643.057863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6684 0.2239 0.0481 0.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0041 -116.0757 -128.5990 10.5605 0.0392 0.0214

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